CID 155802100

[d-hil1]mc-lr

Structural Information

Molecular Formula
C53H82N10O12
SMILES
CC[C@H](C)C[C@@H]1C(=O)N[C@H](C(=O)N[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]([C@@H](C(=O)N[C@H](CCC(=O)N(C(=C)C(=O)N1)C)C(=O)O)C)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C)CCCN=C(N)N)C)C(=O)O)CC(C)C
InChI
InChI=1S/C53H82N10O12/c1-12-30(4)27-41-49(69)61-40(25-29(2)3)50(70)62-44(52(73)74)34(8)46(66)58-38(19-16-24-56-53(54)55)48(68)57-37(21-20-31(5)26-32(6)42(75-11)28-36-17-14-13-15-18-36)33(7)45(65)59-39(51(71)72)22-23-43(64)63(10)35(9)47(67)60-41/h13-15,17-18,20-21,26,29-30,32-34,37-42,44H,9,12,16,19,22-25,27-28H2,1-8,10-11H3,(H,57,68)(H,58,66)(H,59,65)(H,60,67)(H,61,69)(H,62,70)(H,71,72)(H,73,74)(H4,54,55,56)/b21-20+,31-26+/t30-,32-,33-,34-,37-,38-,39+,40-,41+,42-,44+/m0/s1
InChIKey
HVANFGKLTKFVDQ-GBHADRNMSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-5-[(2S)-2-methylbutyl]-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1050.6113 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1051.6186 322.2
[M+Na]+ 1073.6005 321.0
[M-H]- 1049.6040 313.8
[M+NH4]+ 1068.6451 318.0
[M+K]+ 1089.5745 296.8
[M+H-H2O]+ 1033.6086 287.7
[M+HCOO]- 1095.6095 317.7
[M+CH3COO]- 1109.6252 319.4
[M+Na-2H]- 1071.5860 333.8
[M]+ 1050.6108 333.6
[M]- 1050.6118 333.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.