CID 101644064

[d-asp3,d-meo-glu6]mc-lr

Structural Information

Molecular Formula
C49H74N10O12
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(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)OC)C)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)/C
InChI
InChI=1S/C49H74N10O12/c1-27(2)23-37-46(66)58-38(47(67)68)26-40(60)54-35(17-14-22-52-49(50)51)45(65)55-34(19-18-28(3)24-29(4)39(70-9)25-33-15-12-11-13-16-33)30(5)42(62)56-36(48(69)71-10)20-21-41(61)59(8)32(7)44(64)53-31(6)43(63)57-37/h11-13,15-16,18-19,24,27,29-31,34-39H,7,14,17,20-23,25-26H2,1-6,8-10H3,(H,53,64)(H,54,60)(H,55,65)(H,56,62)(H,57,63)(H,58,66)(H,67,68)(H4,50,51,52)/b19-18+,28-24+/t29-,30-,31+,34-,35-,36+,37-,38+,39-/m0/s1
InChIKey
TWEYNHXDPXMESM-QYZWFTJFSA-N
Compound name
(5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-22-methoxycarbonyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-8-(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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

994.54877 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 995.556046 311.5
[M+Na]+ 1017.537988 310.3
[M-H]- 993.541494 301.9
[M+NH4]+ 1012.582593 307.0
[M+K]+ 1033.511928 286.4
[M+H-H2O]+ 977.546030 277.1
[M+HCOO]- 1039.546971 306.9
[M+CH3COO]- 1053.562621 309.0
[M+Na-2H]- 1015.523436 321.2
[M]+ 994.54822142 321.3
[M]- 994.54931858 321.3
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.