CID 146683873
[d-leu1,d-meo-glu6,nme-ser7]mc-lr
Structural Information
- Molecular Formula
- C53H84N10O13
- SMILES
- C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](N(C(=O)CC[C@@H](NC1=O)C(=O)OC)C)CO)CC(C)C)CC(C)C)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C
- InChI
- InChI=1S/C53H84N10O13/c1-29(2)24-39-48(69)60-40(25-30(3)4)49(70)62-44(51(72)73)34(8)46(67)58-37(18-15-23-56-53(54)55)47(68)57-36(20-19-31(5)26-32(6)42(75-10)27-35-16-13-12-14-17-35)33(7)45(66)59-38(52(74)76-11)21-22-43(65)63(9)41(28-64)50(71)61-39/h12-14,16-17,19-20,26,29-30,32-34,36-42,44,64H,15,18,21-25,27-28H2,1-11H3,(H,57,68)(H,58,67)(H,59,66)(H,60,69)(H,61,71)(H,62,70)(H,72,73)(H4,54,55,56)/b20-19+,31-26+/t32-,33-,34-,36-,37-,38+,39+,40-,41-,42-,44+/m0/s1
- InChIKey
- CABXVCHSKOMXQY-OLDNHBKMSA-N
- Compound name
- (2S,5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-22-methoxycarbonyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-5,8-bis(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11-carboxylic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 1069.6293 | 323.9 |
[M+Na]+ | 1091.6112 | 322.4 |
[M-H]- | 1067.6147 | 315.3 |
[M+NH4]+ | 1086.6558 | 319.4 |
[M+K]+ | 1107.5852 | 298.2 |
[M+H-H2O]+ | 1051.6193 | 289.4 |
[M+HCOO]- | 1113.6202 | 319.1 |
[M+CH3COO]- | 1127.6359 | 320.8 |
[M+Na-2H]- | 1089.5967 | 335.4 |
[M]+ | 1068.6215 | 333.9 |
[M]- | 1068.6225 | 333.9 |
Literature stripe
Patent stripe
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