CID 6476100
(2r)-2-[8-((3s)-3-hydroxytetradecanoylamino)(1s,4s,8s,14s,17s,20s,23s,11r)-17-(4-aminobutyl)-3,10,13,16,19,22,25,28-octaaza-11,20-bis(2-aminoethyl)-4-(2-chloro-1-hydroxyethyl)-26-ethylidene-23-(hydroxyethyl)-14-(3-methyl-2-oxobutyl)-6-oxa-2,5,9,12,15,18,21,24,27-nonaoxocyclooctacosyl]-2-hydroxyacetic acid
Structural Information
- Molecular Formula
- C54H93ClN12O18
- SMILES
- CCCCCCCCCCC[C@@H](CC(=O)N[C@H]1COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)/C(=C\C)/NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC1=O)CCN)CC(=O)C(C)C)CCCCN)CCN)[C@H](C)O)C(C(=O)O)O)[C@@H](CCl)O)O
- InChI
- InChI=1S/C54H93ClN12O18/c1-6-8-9-10-11-12-13-14-15-18-31(69)25-40(72)59-37-28-85-54(84)42(39(71)27-55)66-52(81)43(44(73)53(82)83)67-45(74)32(7-2)60-51(80)41(30(5)68)65-48(77)35(21-24-58)62-46(75)33(19-16-17-22-56)61-49(78)36(26-38(70)29(3)4)64-47(76)34(20-23-57)63-50(37)79/h7,29-31,33-37,39,41-44,68-69,71,73H,6,8-28,56-58H2,1-5H3,(H,59,72)(H,60,80)(H,61,78)(H,62,75)(H,63,79)(H,64,76)(H,65,77)(H,66,81)(H,67,74)(H,82,83)/b32-7+/t30-,31-,33-,34+,35-,36-,37-,39+,41-,42-,43-,44?/m0/s1
- InChIKey
- KSVIPNPSSDXNEE-CHDLCXQWSA-N
- Compound name
- 2-[(3S,6S,9E,12S,15S,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-27-[[(3S)-3-hydroxytetradecanoyl]amino]-21-(3-methyl-2-oxobutyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
| Adduct | m/z | Predicted CCS (Ų) |
|---|---|---|
| [M+H]+ | 1233.6493 | 314.0 |
| [M+Na]+ | 1255.6312 | 307.3 |
| [M-H]- | 1231.6347 | 303.6 |
| [M+NH4]+ | 1250.6758 | 307.2 |
| [M+K]+ | 1271.6052 | 290.3 |
| [M+H-H2O]+ | 1215.6393 | 282.5 |
| [M+HCOO]- | 1277.6402 | 306.9 |
| [M+CH3COO]- | 1291.6559 | 308.6 |
| [M+Na-2H]- | 1253.6167 | 328.0 |
| [M]+ | 1232.6415 | 308.2 |
| [M]- | 1232.6425 | 308.2 |
Literature stripe
Patent stripe
No patent data available for this compound.