CID 155802284

[d-asp3,admadda5,thr7]mc-lr

Structural Information

Molecular Formula
C49H74N10O14
SMILES
C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CC[C@@H](NC1=O)C(=O)O)C(C)O)C)CC(C)C)C(=O)O)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC(=O)C)/C
InChI
InChI=1S/C49H74N10O14/c1-25(2)21-36-45(67)58-37(48(71)72)24-40(63)54-34(15-12-20-52-49(50)51)44(66)55-33(17-16-26(3)22-27(4)38(73-31(8)61)23-32-13-10-9-11-14-32)28(5)42(64)56-35(47(69)70)18-19-39(62)59-41(30(7)60)46(68)53-29(6)43(65)57-36/h9-11,13-14,16-17,22,25,27-30,33-38,41,60H,12,15,18-21,23-24H2,1-8H3,(H,53,68)(H,54,63)(H,55,66)(H,56,64)(H,57,65)(H,58,67)(H,59,62)(H,69,70)(H,71,72)(H4,50,51,52)/b17-16+,26-22+/t27-,28-,29+,30?,33-,34-,35+,36-,37+,38-,41-/m0/s1
InChIKey
QJNPZTRQEFLDPL-KDMVTSMASA-N
Compound name
(2S,5R,8S,11R,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-[3-(diaminomethylideneamino)propyl]-2-(1-hydroxyethyl)-5,19-dimethyl-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

1026.5386 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1027.5459 307.7
[M+Na]+ 1049.5278 304.5
[M-H]- 1025.5313 299.2
[M+NH4]+ 1044.5724 302.9
[M+K]+ 1065.5018 283.1
[M+H-H2O]+ 1009.5359 272.5
[M+HCOO]- 1071.5368 302.8
[M+CH3COO]- 1085.5525 304.8
[M+Na-2H]- 1047.5133 318.9
[M]+ 1026.5381 316.4
[M]- 1026.5391 316.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.