CID 146683861

[d-asp3]mc-haraba

Structural Information

Molecular Formula
C47H70N10O12
SMILES
CC[C@H]1C(=O)N[C@H]([C@@H](C(=O)N[C@H](CCC(=O)N(C(=C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](CC(=O)N1)C(=O)O)CCCCN=C(N)N)C)C)C(=O)O)C)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C
InChI
InChI=1S/C47H70N10O12/c1-9-32-43(63)53-33(19-18-26(2)23-27(3)37(69-8)24-31-15-11-10-12-16-31)28(4)40(60)55-35(45(65)66)20-21-39(59)57(7)30(6)42(62)51-29(5)41(61)54-34(17-13-14-22-50-47(48)49)44(64)56-36(46(67)68)25-38(58)52-32/h10-12,15-16,18-19,23,27-29,32-37H,6,9,13-14,17,20-22,24-25H2,1-5,7-8H3,(H,51,62)(H,52,58)(H,53,63)(H,54,61)(H,55,60)(H,56,64)(H,65,66)(H,67,68)(H4,48,49,50)/b19-18+,26-23+/t27-,28-,29+,32-,33-,34-,35+,36+,37-/m0/s1
InChIKey
QGPGQAYAXHVIEF-VCTGLOHFSA-N
Compound name
(5R,8S,11R,15S,18S,19S,22R)-8-[4-(diaminomethylideneamino)butyl]-15-ethyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-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

966.51746 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 967.52474 304.1
[M+Na]+ 989.50668 302.9
[M-H]- 965.51018 293.5
[M+NH4]+ 984.55128 299.3
[M+K]+ 1005.4806 280.1
[M+H-H2O]+ 949.51472 270.0
[M+HCOO]- 1011.5157 299.5
[M+CH3COO]- 1025.5313 301.7
[M+Na-2H]- 987.49213 313.0
[M]+ 966.51691 311.8
[M]- 966.51801 311.8
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.